The spectroscopic (FT-IR, FT-Raman, l3C, 1H NMR and UV) and NBO analyses of 4-bromo-1-(ethoxycarbonyl)piperidine-4-carboxylic acid

Vitnik, Vesna D.; Vitnik, Željko J.

doi:10.1016/j.saa.2014.11.005

Cited by 24 publications

(6 citation statements)

References 28 publications

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“…CH 2 scissoring and wagging modes are attributed in the region at 1651 cm −1 and 1465 cm −1 in FT-IR spectrum. Vesna et.al [30]. assigned the bands at 2978 and 2806 cm −1 to methylene asymmetric and symmetric stretching vibrations.…”

Section: Resultsmentioning

confidence: 99%

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Vidhya

Austine²,

Arivazhagan³

2019

Heliyon

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The present work reports the application of density functional theory (DFT) at B3LYP with various basis sets which provide the relationship between the structural and spectral properties of 4-ethoxy-2, 3-difluoro benzamide (4EDFB). A Complete vibrational analysis has been performed at the density functional theory (DFT) method with various basis sets in the ground state. The results of vibrational wave numbers are in good agreement with the experimental spectra (Infrared and Raman). Energy gap of the molecule is evaluated using frontier molecular orbital energies (HOMO-LUMO). The frontier energy gap value reveals the chemical reactivity and intermolecular charge transfer occur within the molecule. Global chemical descriptors provide the local and global softness and local reactivity parameters used to identify the nucleophilic and electrophilic behavior of a specific site within the compound. The dimer structure is performed to evaluate the intermolecular hydrogen bond (O–H–O). The title molecule is capable of receiving second harmonic generation (SHG) is due to high value of hyperpolarizability indicates the NLO activity of the molecule. Apart from NLO entities, aromaticity and the molecular electrostatic potential surface (MEP) explain the hydrogen bonding and provide the reactive behavior of the molecule. The Mulliken population analysis leads to redistribution of electron density in the ring.

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Section: Resultsmentioning

confidence: 99%

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Vidhya

Austine²,

Arivazhagan³

2019

Heliyon

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“…The CeH stretching vibrations of the methylene group are at lower frequencies than those of the aromatic CeH ring stretching. The asymmetric CH 2 stretching vibrations generally observed in the region is 3000e2900 cm À1 , while the CH 2 symmetric stretching vibrations are between 2900 and 2800 cm À1[34].The CH 2 asymmetric and symmetric stretching vibrations of C4H 2 and C5H 2 group are observed in FT-IR spectrum as weak intensity bands as seen in Table1for our title molecule. The band at 2931 cm À1 in FT-IR spectrum is assigned to CH 2 symmetric stretching vibrations, for both C4H 2 and C5H 2 groups.…”

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confidence: 50%

“…The identification of CeN vibrations is a difficult task, because of the mixing of bending and stretching bands in region of 1000e1500 cm À1 . The CeN stretching absorptions assign in the region 1092e1401 cm À1 for substituted piperidines [34]. In 1-(4-Chloro-phenyl)-3-phenyl-succinimide, the CeN stretching bands are found to be in the region 1024e1271 cm À1 [35].…”

Section: Cen and Cec Group Vibrationsmentioning

confidence: 96%

Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione

Vitnik

Popović‐Djordjević

Vitnik

2017

Journal of Molecular Structure

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The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311þþG(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultravioletevisible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.

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“…The reactivity of molecules often decided by using density functional theory (DFT) and that is based on the energy differences between the HOMO and LUMO. From the literature review, it was observed that if the difference between the HOMO and LUMO is small, the energy required to excite an electron to higher energy state is less and therefore the molecules become more reactive chemically and biologically [36,37]. If the gap is large, then the promotion of electron becomes difficult and requires lot of energy, so that the molecules become more stable towards any reaction.…”

Section: Energy Gapðδeþ ¼ E Homo à E Lumomentioning

confidence: 99%

Synthesis, characterization and biological investigations of potentially bioactive heterocyclic compounds containing 4-hydroxy coumarin

Nagaraja

Bodke

Pushpavathi

et al. 2020

Heliyon

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In this paper, we have reported the synthesis of a series of heterocyclic azo dyes containing 4-hydroxy coumarin by diazo-coupling reaction. The structural aspect of the newly synthesized compounds was accomplished by various physico-chemical techniques like UV-Visible, FT-IR, NMR, and mass spectrometry. The computational calculations and geometrical optimization of the newly synthesized azo dyes were investigated by using Gaussian software with the help of Density functional theory (DFT)/B3LYP method using 6-31G(d,p) basis set at gaseous phase. Also, the quantum chemical parameters were evaluated to understand the structural activity concept of the dyes. The pharmacological efficacy of the azo dyes was investigated by antimicrobial, antitubercular, DNA cleavage and in silico molecular docking studies. All the newly synthesized compounds were able to exhibit significant inhibitory activity against tested microbes. Further, the in silico molecular docking showed effective binding properties of the compounds against RpsA target receptor.

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The spectroscopic (FT-IR, FT-Raman, l3C, 1H NMR and UV) and NBO analyses of 4-bromo-1-(ethoxycarbonyl)piperidine-4-carboxylic acid

Cited by 24 publications

References 28 publications

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione

Synthesis, characterization and biological investigations of potentially bioactive heterocyclic compounds containing 4-hydroxy coumarin

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